scholarly journals Unified approach for cluster variation method calculations of phase diagrams in fcc substitutional alloys with interstitial species

2006 ◽  
Vol 74 (1) ◽  
Author(s):  
Diana E. Nanu ◽  
Youjin Deng ◽  
Amarante J. Böttger
Keyword(s):  
Phase Diagrams ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Unified Approach ◽  
Cluster Variation ◽  
Substitutional Alloys

A First Principles Examination of Phase Stability in Fcc-Based Ni-V Substitutional Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
J. Mikalopas ◽  
P.E.A. Turchi ◽  
M. Sluiter ◽  
P.A. Sterne
Keyword(s):  
Phase Stability ◽  
Ground State ◽  
First Principles ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Many Body ◽  
Cluster Variation ◽  
Many Body Interactions ◽  
Ground State Energies ◽  
Substitutional Alloys

AbstractThe phase stability of fcc-based Ni-V substitutional alloys is investigated using linear muffin-tin orbitals total energy (LMTO) calculations. The method of Connolly and Williams (CWM) is used to extract many body interactions from the ground state energies of selected ordered configurations. These interactions are used in conjunction with the cluster variation method (CVM) to calculate the alloy phase diagram. The dependence of the interactions on the choice of configurations used to calculate them is examined.

First-Principles Theory of Alloy Phase Diagrams

1988 ◽  
Vol 141 ◽  
Author(s):  
Alex Zunger ◽  
L. G. Ferreira ◽  
S.-H. Wei
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Low Temperatures ◽  
Local Density ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Interaction Energies ◽  
Ordered Structures ◽  
Cluster Variation ◽  
Dependent Interaction

AbstractTemperature-composition phase diagrams of alloys are calculated by a new method combining (i) first principles total energy calculations (at T=0) for ordered structures, using the local density formalism, with (ii) finite-temperature statistical-mechanics approach (the Cluster Variation Method) to the solution of the multi-spin Ising model, using volume-dependent interaction energies obtained from (i). Novel features, including the appearance of metastable long-range ordered compounds at low temperatures are discovered.

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